Chem
J-GLOBAL ID:200907027856051590   Nikkaji number:J1.803.271F

1,1′′-[(2,7-Naphthalenediyl)bismethylene]bis[(8S,9R)-9-hydroxy-10,11-dihydrocinchonan-1-ium]

1,1′′-[(2,7-ナフタレンジイル)ビスメチレン]ビス[(8S,9R)-9-ヒドロキシ-10,11-ジヒドロシンコナン-1-イウム]
Substance type:
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula: C50H58N2[N+]2O2
Molecular formula furigana: C50-H58-N4-O2
Molecular weight: 747.039
InChI: InChI=1S/C50H58N4O2/c1-3-35-31-53(23-19-38(35)27-47(53)49(55)43-17-21-51-45-11-7-5-9-41(43)45)29-33-13-15-37-16-14-34(26-40(37)25-33)30-54-24-20-39(36(4-2)32-54)28-48(54)50(56)44-18-22-52-46-12-8-6-10-42(44)46/h5-18,21-22,25-26,35-36,38-39,47-50,55-56H,3-4,19-20,23-24,27-32H2,1-2H3/q+2/t35-,36-,38-,39-,47-,48-,49+,50+,53+,54+/m0/s1
InChI key: YKGYDDVXRYUYCO-JUXFQBJGSA-N
SMILES: CC[C@H]1C[N@+]2(Cc3ccc4ccc(C[N@@+]56CC[C@@H](C[C@H]5[C@H](O)c5ccnc7ccccc57)[C@@H](CC)C6)cc4c3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
Systematic name  (3):
  • 1,1′′-[(2,7-ナフタレンジイル)ビスメチレン]ビス[(8S,9R)-9-ヒドロキシ-10,11-ジヒドロシンコナン-1-イウム]
  • (1S,2S,4S,5R)-5-エチル-1-[(7-{[(1S,2S,4S,5R)-5-エチル-2-[(R)-ヒドロキシ(キノリン-4-イル)メチル]-1-アザビシクロ[2.2.2]オクタン-1-イウム-1-イル]メチル}ナフタレン-2-イル)メチル]-2-[(R)-ヒドロキシ(キノリン-4-イル)メチル]-1-アザビシクロ[2.2.2]オクタン-1-イウム
  • (1S,2S,4S,5R)-5-ethyl-1-[(7-{[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium-1-yl]methyl}naphthalen-2-yl)methyl]-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium
Other name (1):
  • 1,1′′-[(2,7-Naphthalenediyl)bismethylene]bis[(8S,9R)-9-hydroxy-10,11-dihydrocinchonan-1-ium]
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